# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PhaseI
_database_code_depnum_ccdc_archive 'CCDC 1869380'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 Cd2 N20'
_chemical_formula_weight         993.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.1924(5)
_cell_length_b                   7.6769(2)
_cell_length_c                   13.6278(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.252(4)
_cell_angle_gamma                90
_cell_volume                     1170.04(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3567
_cell_measurement_theta_min      3.0450
_cell_measurement_theta_max      27.6610

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.957

_diffrn_ambient_temperature      297(2)
_exptl_absorpt_correction_T_min  0.89494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_oxdiff_exptl_absorpt_empirical_full_max 1.127
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Sapphire1, long nozzle'
_diffrn_detector_area_resol_mean 8.4350
_diffrn_reflns_number            7177
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.402
_diffrn_reflns_theta_max         27.745
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2574
_reflns_number_gt                1992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.0575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0294(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2574
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.75 0.57956(4) 0.75 0.05141(18) Uani 1.000000 2 S T P
N1 N 0.6669(3) 0.7964(4) 0.8435(2) 0.0693(9) Uani 1.000000 1 . . .
N2 N 0.6644(4) 1.0777(4) 0.9256(2) 0.0885(12) Uani 1.000000 1 . . .
N3 N 0.6740(3) 1.3586(4) 0.8462(3) 0.0729(9) Uani 1.000000 1 . . .
N4 N 0.9178(3) 0.5766(5) 0.8558(3) 0.0825(11) Uani 1.000000 1 . . .
N5 N 0.9557(14) 0.568(2) 1.0241(11) 0.083(4) Uiso 0.250000 1 . . .
N6 N 1.0401(13) 0.5975(19) 0.9980(11) 0.076(4) Uiso 0.250000 1 . . .
C1 C 0.6660(3) 0.9307(5) 0.8777(2) 0.0549(9) Uani 1.000000 1 . . .
C2 C 0.6704(3) 1.2236(5) 0.8785(3) 0.0557(9) Uani 1.000000 1 . . .
C3 C 0.9550(4) 0.5413(6) 0.9251(3) 0.0784(13) Uani 1.000000 1 . . .
N7 N 0.25 0.7480(5) 0.75 0.0521(10) Uani 1.000000 2 S T P
C4 C 0.3612(3) 0.8585(5) 0.7408(3) 0.0698(11) Uani 1.000000 1 . . .
H4a H 0.3728(3) 0.9256(5) 0.8008(3) 0.0837(13) Uiso 1.000000 1 R . .
H4b H 0.4293(3) 0.7812(5) 0.7363(3) 0.0837(13) Uiso 1.000000 1 R . .
C5 C 0.3616(4) 0.9805(7) 0.6567(4) 0.1049(17) Uani 1.000000 1 . . .
H5a H 0.3480(4) 0.9162(7) 0.5960(4) 0.126(2) Uiso 1.000000 1 R . .
H5b H 0.2972(4) 1.0640(7) 0.6622(4) 0.126(2) Uiso 1.000000 1 R . .
C6 C 0.4806(5) 1.0769(6) 0.6539(4) 0.1150(19) Uani 1.000000 1 . . .
H6a H 0.5029(5) 1.1183(6) 0.7185(4) 0.173(3) Uiso 1.000000 1 R . .
H6b H 0.5410(5) 0.9991(6) 0.6317(4) 0.173(3) Uiso 1.000000 1 R . .
H6c H 0.4727(5) 1.1738(6) 0.6096(4) 0.173(3) Uiso 1.000000 1 R . .
C7 C 0.2668(3) 0.6339(5) 0.8413(3) 0.0646(10) Uani 1.000000 1 . . .
H7a H 0.2838(3) 0.7096(5) 0.8971(3) 0.0776(12) Uiso 1.000000 1 R . .
H7b H 0.1915(3) 0.5760(5) 0.8524(3) 0.0776(12) Uiso 1.000000 1 R . .
C8 C 0.3628(4) 0.4978(6) 0.8397(3) 0.0825(13) Uani 1.000000 1 . . .
H8a H 0.3520(4) 0.4277(6) 0.7808(3) 0.0991(16) Uiso 1.000000 1 R . .
H8b H 0.4403(4) 0.5539(6) 0.8381(3) 0.0991(16) Uiso 1.000000 1 R . .
C9 C 0.3590(4) 0.3828(5) 0.9282(3) 0.0763(12) Uani 1.000000 1 . . .
H9a H 0.3724(4) 0.4516(5) 0.9864(3) 0.1145(18) Uiso 1.000000 1 R . .
H9b H 0.2822(4) 0.3276(5) 0.9299(3) 0.1145(18) Uiso 1.000000 1 R . .
H9c H 0.4201(4) 0.2954(5) 0.9250(3) 0.1145(18) Uiso 1.000000 1 R . .




loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.314(3) . ?
Cd1 N1 2.314(3) 2_656 ?
Cd1 N3 2.325(3) 1_545 ?
Cd1 N3 2.325(3) 2_646 ?
Cd1 N4 2.322(3) 2_656 ?
Cd1 N4 2.322(3) . ?
N1 C1 1.131(4) . ?
N6 N6 1.75(3) 3_767 ?
N6 N5 1.048(15) . ?
N6 N5 1.307(15) 3_767 ?
N6 C3 1.416(15) . ?
N6 C3 1.494(14) 3_767 ?
N5 N5 1.60(3) 3_767 ?
N5 C3 1.365(15) . ?
N5 C3 1.459(15) 3_767 ?
N3 C2 1.127(4) . ?
N2 C2 1.294(4) . ?
N2 C1 1.304(4) . ?
N4 C3 1.053(4) . ?
N7 C4 1.515(4) 2_556 ?
N7 C4 1.515(4) . ?
N7 C7 1.527(4) 2_556 ?
N7 C7 1.527(4) . ?
C4 C5 1.480(6) . ?
C7 C8 1.499(5) . ?
C9 C8 1.497(5) . ?
C6 C5 1.525(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 87.97(15) 2_656 . ?
N3 Cd1 N1 177.75(12) 1_545 2_656 ?
N3 Cd1 N1 177.75(12) 2_646 . ?
N3 Cd1 N1 92.89(11) 1_545 . ?
N3 Cd1 N1 92.89(11) 2_646 2_656 ?
N3 Cd1 N3 86.33(16) 2_646 1_545 ?
N4 Cd1 N1 90.95(12) 2_656 . ?
N4 Cd1 N1 89.87(12) 2_656 2_656 ?
N4 Cd1 N1 90.95(12) . 2_656 ?
N4 Cd1 N1 89.87(12) . . ?
N4 Cd1 N3 86.98(12) 2_656 2_646 ?
N4 Cd1 N3 92.19(13) . 2_646 ?
N4 Cd1 N3 86.98(12) . 1_545 ?
N4 Cd1 N3 92.19(13) 2_656 1_545 ?
N4 Cd1 N4 178.87(18) 2_656 . ?
C1 N1 Cd1 153.2(3) . . ?
C2 N3 Cd1 155.5(3) . 1_565 ?
C1 N2 C2 119.9(3) . . ?
C3 N4 Cd1 147.3(4) . . ?
N2 C2 N3 173.1(4) . . ?
N2 C1 N1 174.2(4) . . ?
N4 C3 N6 141.5(8) . . ?
N4 C3 N6 144.6(8) . 3_767 ?
N4 C3 N5 146.6(8) . . ?
N4 C3 N5 144.5(8) . 3_767 ?
C4 N7 C4 111.9(4) . 2_556 ?
C7 N7 C4 109.2(2) 2_556 . ?
C7 N7 C4 109.2(2) . 2_556 ?
C7 N7 C4 108.3(2) 2_556 2_556 ?
C7 N7 C4 108.3(2) . . ?
C7 N7 C7 110.0(4) . 2_556 ?
C5 C4 N7 116.5(3) . 2_556 ?
C8 C7 N7 116.9(3) . 2_556 ?
C9 C8 C7 110.9(3) . . ?
C6 C5 C4 110.9(4) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PhaseII
_database_code_depnum_ccdc_archive 'CCDC 1869381'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H28 Cd N10'
_chemical_formula_weight         496.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9243(3)
_cell_length_b                   15.2819(3)
_cell_length_c                   13.7228(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.079(2)
_cell_angle_gamma                90
_cell_volume                     2287.64(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.7(5)
_cell_measurement_reflns_used    17976
_cell_measurement_theta_min      2.6920
_cell_measurement_theta_max      29.4050

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_min  0.96120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.955
_oxdiff_exptl_absorpt_empirical_full_max 1.040
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      119.7(5)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            36308
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.448
_diffrn_reflns_theta_max         29.538
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5896
_reflns_number_gt                5041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5896
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.77019(2) 0.21152(2) 0.72747(2) 0.01554(4) Uani 1 1 d . . . . .
N1 N 0.69564(13) 0.32048(8) 0.82676(10) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.84319(13) 0.32376(8) 0.63329(10) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.94587(13) 0.21218(9) 0.82917(10) 0.0238(3) Uani 1 1 d . . . . .
N4 N 0.85007(13) 0.10088(8) 0.63458(10) 0.0235(3) Uani 1 1 d . . . . .
N5 N 0.68865(13) 0.10423(8) 0.82421(10) 0.0234(3) Uani 1 1 d . . . . .
N6 N 0.59301(13) 0.21338(10) 0.62476(10) 0.0279(3) Uani 1 1 d . . . . .
N7 N 1.0272(2) 0.18457(11) 0.99498(12) 0.0482(5) Uani 1 1 d . . . . .
N8 N 0.66574(19) -0.02526(9) 0.92678(11) 0.0440(5) Uani 1 1 d . . . . .
N9 N 0.66948(14) 0.45061(8) 0.92884(9) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.68423(14) 0.38395(9) 0.87052(11) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.83789(16) 0.39582(10) 0.60942(11) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.98232(14) 0.20444(10) 0.90868(11) 0.0204(3) Uani 1 1 d . . . . .
C4 C 0.83988(14) 0.02933(10) 0.60863(10) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.67856(15) 0.04133(10) 0.86884(11) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.56129(15) 0.25749(11) 0.56018(12) 0.0236(3) Uani 1 1 d . . . . .
N10 N 0.27135(11) 0.12568(8) 0.73132(9) 0.0160(2) Uani 1 1 d . . . . .
C7 C 0.38438(14) 0.06838(10) 0.72438(11) 0.0197(3) Uani 1 1 d . . . . .
H7A H 0.454967 0.106110 0.718302 0.024 Uiso 1 1 calc R U . . .
H7B H 0.396828 0.036206 0.785032 0.024 Uiso 1 1 calc R U . . .
C8 C 0.38032(16) 0.00340(11) 0.64066(13) 0.0294(4) Uani 1 1 d . . . . .
H8A H 0.314097 -0.037919 0.648223 0.035 Uiso 1 1 calc R U . . .
H8B H 0.364899 0.034102 0.579363 0.035 Uiso 1 1 calc R U . . .
C9 C 0.50148(17) -0.04546(12) 0.63917(15) 0.0367(4) Uani 1 1 d . . . . .
H9A H 0.567188 -0.004237 0.634328 0.055 Uiso 1 1 calc R U . . .
H9B H 0.499768 -0.084212 0.584051 0.055 Uiso 1 1 calc R U . . .
H9C H 0.513973 -0.078767 0.698176 0.055 Uiso 1 1 calc R U . . .
C10 C 0.15550(14) 0.07115(9) 0.73548(11) 0.0179(3) Uani 1 1 d . . . . .
H10A H 0.144233 0.038874 0.674792 0.021 Uiso 1 1 calc R U . . .
H10B H 0.086337 0.110570 0.739328 0.021 Uiso 1 1 calc R U . . .
C11 C 0.15265(16) 0.00671(11) 0.81929(13) 0.0274(4) Uani 1 1 d . . . . .
H11A H 0.168282 0.037082 0.880771 0.033 Uiso 1 1 calc R U . . .
H11B H 0.215914 -0.037174 0.813139 0.033 Uiso 1 1 calc R U . . .
C12 C 0.02729(16) -0.03706(11) 0.81762(14) 0.0317(4) Uani 1 1 d . . . . .
H12A H -0.034730 0.006491 0.825534 0.047 Uiso 1 1 calc R U . . .
H12B H 0.025608 -0.078720 0.869892 0.047 Uiso 1 1 calc R U . . .
H12C H 0.011986 -0.066525 0.756399 0.047 Uiso 1 1 calc R U . . .
C13 C 0.25783(14) 0.18380(10) 0.64116(11) 0.0181(3) Uani 1 1 d . . . . .
H13A H 0.239558 0.146817 0.584803 0.022 Uiso 1 1 calc R U . . .
H13B H 0.336051 0.211835 0.632043 0.022 Uiso 1 1 calc R U . . .
C14 C 0.15982(16) 0.25449(11) 0.64338(12) 0.0272(4) Uani 1 1 d . . . . .
H14A H 0.079494 0.227696 0.645301 0.033 Uiso 1 1 calc R U . . .
H14B H 0.173357 0.290202 0.701395 0.033 Uiso 1 1 calc R U . . .
C15 C 0.16541(16) 0.31152(11) 0.55238(12) 0.0258(4) Uani 1 1 d . . . . .
H15A H 0.243946 0.339680 0.552170 0.039 Uiso 1 1 calc R U . . .
H15B H 0.102094 0.355071 0.552544 0.039 Uiso 1 1 calc R U . . .
H15C H 0.153701 0.275659 0.495196 0.039 Uiso 1 1 calc R U . . .
C16 C 0.28660(14) 0.18037(10) 0.82363(11) 0.0180(3) Uani 1 1 d . . . . .
H16A H 0.302246 0.141125 0.878443 0.022 Uiso 1 1 calc R U . . .
H16B H 0.209601 0.209885 0.833350 0.022 Uiso 1 1 calc R U . . .
C17 C 0.38782(16) 0.24871(11) 0.82556(12) 0.0271(4) Uani 1 1 d . . . . .
H17A H 0.467158 0.220225 0.825366 0.033 Uiso 1 1 calc R U . . .
H17B H 0.378444 0.285672 0.768188 0.033 Uiso 1 1 calc R U . . .
C18 C 0.37998(16) 0.30387(10) 0.91734(12) 0.0244(3) Uani 1 1 d . . . . .
H18A H 0.301496 0.332180 0.916809 0.037 Uiso 1 1 calc R U . . .
H18B H 0.443566 0.347297 0.919295 0.037 Uiso 1 1 calc R U . . .
H18C H 0.389931 0.266947 0.973800 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.3115(13) . ?
Cd1 N4 2.3161(13) . ?
Cd1 N2 2.3149(13) . ?
Cd1 N5 2.3176(13) . ?
Cd1 N1 2.3264(13) . ?
Cd1 N6 2.3326(14) . ?
N1 C1 1.151(2) . ?
N2 C2 1.150(2) . ?
N3 C3 1.147(2) . ?
N4 C4 1.1533(19) . ?
N5 C5 1.148(2) . ?
N6 C6 1.152(2) . ?
N7 C3 1.293(2) . ?
N7 C6 1.299(2) 4_666 ?
N8 C5 1.304(2) . ?
N8 C2 1.304(2) 2_646 ?
N9 C1 1.311(2) . ?
N9 C4 1.3102(19) 2_656 ?
N10 C16 1.5192(18) . ?
N10 C10 1.5189(18) . ?
N10 C13 1.5237(18) . ?
N10 C7 1.5210(19) . ?
C7 C8 1.517(2) . ?
C8 C9 1.521(2) . ?
C10 C11 1.516(2) . ?
C11 C12 1.523(2) . ?
C13 C14 1.522(2) . ?
C14 C15 1.527(2) . ?
C16 C17 1.520(2) . ?
C17 C18 1.522(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N4 90.59(5) . . ?
N3 Cd1 N2 91.95(5) . . ?
N4 Cd1 N2 94.73(5) . . ?
N3 Cd1 N5 89.39(5) . . ?
N4 Cd1 N5 88.08(5) . . ?
N2 Cd1 N5 176.87(5) . . ?
N3 Cd1 N1 87.06(5) . . ?
N4 Cd1 N1 177.40(5) . . ?
N2 Cd1 N1 86.48(5) . . ?
N5 Cd1 N1 90.77(5) . . ?
N3 Cd1 N6 179.05(5) . . ?
N4 Cd1 N6 90.07(5) . . ?
N2 Cd1 N6 87.32(5) . . ?
N5 Cd1 N6 91.30(5) . . ?
N1 Cd1 N6 92.29(5) . . ?
C1 N1 Cd1 163.71(13) . . ?
C2 N2 Cd1 148.80(13) . . ?
C3 N3 Cd1 143.92(13) . . ?
C4 N4 Cd1 145.99(13) . . ?
C5 N5 Cd1 161.56(14) . . ?
C6 N6 Cd1 132.66(13) . . ?
C3 N7 C6 123.45(16) . 4_666 ?
C5 N8 C2 119.44(14) . 2_646 ?
C1 N9 C4 118.91(13) . 2_656 ?
N1 C1 N9 173.58(16) . . ?
N2 C2 N8 174.00(17) . 2_656 ?
N3 C3 N7 171.94(18) . . ?
N4 C4 N9 174.74(16) . 2_646 ?
N5 C5 N8 174.48(17) . . ?
N6 C6 N7 172.78(18) . 4_565 ?
C16 N10 C10 108.95(11) . . ?
C16 N10 C13 110.97(11) . . ?
C10 N10 C13 107.80(11) . . ?
C16 N10 C7 108.41(11) . . ?
C10 N10 C7 111.55(11) . . ?
C13 N10 C7 109.17(11) . . ?
C8 C7 N10 115.68(12) . . ?
C9 C8 C7 109.97(14) . . ?
N10 C10 C11 115.86(12) . . ?
C10 C11 C12 109.21(13) . . ?
N10 C13 C14 115.79(12) . . ?
C15 C14 C13 109.25(13) . . ?
N10 C16 C17 116.08(12) . . ?
C18 C17 C16 108.78(13) . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.065

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Phase_tetra
_database_code_depnum_ccdc_archive 'CCDC 1869382'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H28 Cd N10'
_chemical_formula_weight         496.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   16.2757(2)
_cell_length_b                   16.2757(2)
_cell_length_c                   17.5837(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4657.89(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7166
_cell_measurement_theta_min      2.7525
_cell_measurement_theta_max      28.3131

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.962

_diffrn_ambient_temperature      297(2)
_exptl_absorpt_correction_T_min  0.85428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_detector_area_resol_mean 8.4350
_diffrn_reflns_number            47231
_diffrn_reflns_av_unetI/netI     0.1385
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.758
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5595
_reflns_number_gt                2683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+2.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5595
_refine_ls_number_parameters     249
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.72333(5) 0.26703(5) 0.21439(5) 0.0549(3) Uani 1 1 d . . . . .
N1 N 0.7143(8) 0.2774(8) 0.3448(6) 0.088(4) Uani 1 1 d . . . . .
N2 N 0.6544(7) 0.1427(7) 0.2207(10) 0.089(4) Uani 1 1 d . . . . .
N3 N 0.7370(8) 0.2543(8) 0.0861(5) 0.101(4) Uani 1 1 d . . . . .
N4 N 0.8454(7) 0.1933(7) 0.2288(8) 0.082(4) Uani 1 1 d . . . . .
N5 N 0.7984(7) 0.3870(7) 0.2094(9) 0.086(4) Uani 1 1 d . . . . .
N6 N 0.6023(7) 0.3379(7) 0.2066(9) 0.084(4) Uani 1 1 d . . . . .
N7 N 0.8214(16) 0.2277(18) -0.0235(16) 0.098(6) Uiso 0.53(2) 1 d . . P . .
N8 N 0.7839(19) 0.177(2) -0.0206(18) 0.098(6) Uiso 0.47(2) 1 d . . P . .
N9 N 0.4707(14) 0.3822(14) 0.265(2) 0.058(4) Uiso 0.46(4) 1 d . . P . .
N10 N 0.4625(12) 0.3845(11) 0.224(2) 0.058(4) Uiso 0.54(4) 1 d . . P . .
N11 N 0.6240(11) 0.0178(13) 0.2901(16) 0.070(4) Uiso 0.62(3) 1 d . . P . .
N12 N 0.6167(18) 0.004(2) 0.246(3) 0.070(4) Uiso 0.38(3) 1 d . . P . .
C1 C 0.7134(12) 0.2830(11) 0.4056(8) 0.114(6) Uani 1 1 d . . . . .
C2 C 0.6428(8) 0.0807(10) 0.2452(8) 0.066(4) Uani 1 1 d . . . . .
C3 C 0.7624(10) 0.2355(10) 0.0335(7) 0.104(6) Uani 1 1 d . . . . .
C4 C 0.9036(8) 0.1624(8) 0.2437(8) 0.068(4) Uani 1 1 d . . . . .
C5 C 0.8328(9) 0.4472(9) 0.2182(11) 0.080(4) Uani 1 1 d . . . . .
C6 C 0.5379(9) 0.3546(7) 0.2239(9) 0.064(4) Uani 1 1 d . . . . .
N15 N 0.500000 0.500000 0.000000 0.063(7) Uani 1 4 d S T P . .
C7 C 0.4281(11) 0.4759(10) 0.0533(8) 0.092(5) Uani 1 1 d . . . . .
H7A H 0.446527 0.431880 0.086365 0.110 Uiso 1 1 calc R U . . .
H7B H 0.415083 0.522690 0.085237 0.110 Uiso 1 1 calc R U . . .
C8 C 0.3531(11) 0.4493(13) 0.0151(11) 0.133(7) Uani 1 1 d . . . . .
H8A H 0.363421 0.400692 -0.015261 0.159 Uiso 1 1 calc R U . . .
H8B H 0.332557 0.492433 -0.017920 0.159 Uiso 1 1 calc R U . . .
C9 C 0.2890(11) 0.4300(12) 0.0800(12) 0.151(8) Uani 1 1 d . . . . .
H9A H 0.310236 0.387391 0.112284 0.227 Uiso 1 1 calc R U . . .
H9B H 0.238220 0.412140 0.057691 0.227 Uiso 1 1 calc R U . . .
H9C H 0.279529 0.478640 0.109632 0.227 Uiso 1 1 calc R U . . .
N13 N 1.000000 0.000000 0.000000 0.057(6) Uani 1 4 d DS T P . .
C7A C 0.9254(12) 0.0295(15) 0.0486(13) 0.088(7) Uiso 0.63(2) 1 d D . P . .
C7B C 0.9269(18) -0.029(3) 0.051(2) 0.088(7) Uiso 0.37(2) 1 d D . P . .
C8B C 0.883(2) 0.039(2) 0.096(3) 0.160(12) Uiso 0.37(2) 1 d D . P . .
C8A C 0.8949(14) -0.0302(18) 0.1101(17) 0.160(12) Uiso 0.63(2) 1 d D . P . .
C9AB C 0.8078(10) -0.0013(11) 0.1351(10) 0.124(7) Uani 1 1 d D . . . .
N14 N 0.500000 0.000000 0.0065(8) 0.072(5) Uani 1 2 d DS T P . .
C1B C 0.472(2) 0.0584(16) 0.0715(13) 0.092(7) Uiso 0.486(17) 1 d D . P . .
C1A C 0.5048(19) 0.0854(11) 0.0448(18) 0.092(7) Uiso 0.514(17) 1 d D . P . .
C2A C 0.4361(19) 0.097(2) 0.104(2) 0.138(10) Uiso 0.514(17) 1 d D . P . .
C2B C 0.458(3) 0.1476(18) 0.044(2) 0.138(10) Uiso 0.486(17) 1 d D . P . .
C3B C 0.4499(19) 0.184(2) 0.1390(18) 0.089(7) Uiso 0.514(17) 1 d D . P . .
C3A C 0.433(2) 0.210(2) 0.106(2) 0.089(7) Uiso 0.486(17) 1 d D . P . .
C4A C 0.4159(12) -0.0311(16) -0.0244(17) 0.086(7) Uiso 0.502(16) 1 d D . P . .
C4B C 0.4386(14) 0.012(2) -0.0609(12) 0.086(7) Uiso 0.498(16) 1 d D . P . .
C5A C 0.3796(14) 0.0306(18) -0.0824(18) 0.116(9) Uiso 0.502(16) 1 d D . P . .
C5B C 0.3490(16) -0.009(2) -0.0383(14) 0.116(9) Uiso 0.498(16) 1 d D . P . .
C6AB C 0.2948(10) 0.0003(11) -0.1103(9) 0.113(6) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.276(10) . ?
Cd1 N6 2.286(12) . ?
Cd1 N5 2.305(12) . ?
Cd1 N1 2.304(10) . ?
Cd1 N2 2.316(12) . ?
Cd1 N4 2.335(11) . ?
N1 C1 1.073(14) . ?
N2 C2 1.113(14) . ?
N3 C3 1.059(14) . ?
N4 C4 1.104(14) . ?
N5 C5 1.138(14) . ?
N6 C6 1.125(14) . ?
N7 N8 1.03(3) . ?
N7 C3 1.39(3) . ?
N7 C1 1.41(3) 8_544 ?
N8 C3 1.39(3) . ?
N8 C1 1.43(3) 8_544 ?
N9 N10 0.74(3) . ?
N9 C4 1.32(3) 6_455 ?
N9 C6 1.38(3) . ?
N10 C6 1.32(2) . ?
N10 C4 1.35(2) 6_455 ?
N11 N12 0.82(4) . ?
N11 C2 1.33(2) . ?
N11 C5 1.36(2) 5_645 ?
N12 C2 1.32(3) . ?
N12 C5 1.39(4) 5_645 ?
N15 C7 1.550(16) . ?
N15 C7 1.550(16) 2_665 ?
N15 C7 1.550(16) 4_655 ?
N15 C7 1.550(16) 3_565 ?
C7 C8 1.46(2) . ?
C8 C9 1.58(2) . ?
N13 C7B 1.558(13) 2_755 ?
N13 C7B 1.558(13) 4_645 ?
N13 C7B 1.558(13) 3_665 ?
N13 C7B 1.558(13) . ?
N13 C7A 1.561(12) 4_645 ?
N13 C7A 1.561(12) 2_755 ?
N13 C7A 1.561(12) 3_665 ?
N13 C7A 1.561(12) . ?
C7A C7B 0.95(4) . ?
C7A C8A 1.538(13) . ?
C7A C8B 1.09(4) . ?
C7B C8A 1.17(4) . ?
C7B C8B 1.543(14) . ?
C8B C9AB 1.553(14) . ?
C8B C8A 1.17(5) . ?
C8A C9AB 1.557(13) . ?
N14 C1A 1.547(9) . ?
N14 C1A 1.547(9) 2_655 ?
N14 C1B 1.555(9) 2_655 ?
N14 C1B 1.555(9) . ?
N14 C4A 1.557(13) 2_655 ?
N14 C4A 1.557(13) . ?
N14 C4B 1.562(13) 2_655 ?
N14 C4B 1.562(13) . ?
C1B C1A 0.84(4) . ?
C1B C2A 1.04(3) . ?
C1B C2B 1.550(13) . ?
C1B C1B 2.11(5) 2_655 ?
C1A C2B 1.27(4) . ?
C1A C2A 1.545(13) . ?
C2A C2B 1.40(4) . ?
C2A C3B 1.555(13) . ?
C2A C3A 1.83(5) . ?
C2B C3A 1.550(13) . ?
C2B C3B 1.78(5) . ?
C3B C3A 0.77(4) . ?
C4A C4B 1.02(3) . ?
C4A C5B 1.17(3) . ?
C4A C5A 1.548(13) . ?
C4B C5A 1.08(3) . ?
C4B C5B 1.550(13) . ?
C5A C5B 1.12(4) . ?
C5A C6AB 1.545(13) . ?
C5B C6AB 1.550(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N6 94.1(5) . . ?
N3 Cd1 N5 89.3(5) . . ?
N6 Cd1 N5 91.5(4) . . ?
N3 Cd1 N1 177.8(5) . . ?
N6 Cd1 N1 88.1(5) . . ?
N5 Cd1 N1 90.6(6) . . ?
N3 Cd1 N2 90.9(6) . . ?
N6 Cd1 N2 91.5(4) . . ?
N5 Cd1 N2 176.9(4) . . ?
N1 Cd1 N2 89.2(6) . . ?
N3 Cd1 N4 88.7(5) . . ?
N6 Cd1 N4 177.1(6) . . ?
N5 Cd1 N4 89.3(4) . . ?
N1 Cd1 N4 89.1(4) . . ?
N2 Cd1 N4 87.6(4) . . ?
C1 N1 Cd1 177.1(17) . . ?
C2 N2 Cd1 153.2(13) . . ?
C3 N3 Cd1 158.5(13) . . ?
C4 N4 Cd1 171.8(13) . . ?
C5 N5 Cd1 169.7(17) . . ?
C6 N6 Cd1 155.3(13) . . ?
C3 N7 C1 110(2) . 8_544 ?
C3 N8 C1 110(2) . 8_544 ?
C4 N9 C6 115(2) 6_455 . ?
C6 N10 C4 116.7(19) . 6_455 ?
C2 N11 C5 118.0(18) . 5_645 ?
C2 N12 C5 116(3) . 5_645 ?
N1 C1 N8 156(3) . 8_545 ?
N1 C1 N7 156(2) . 8_545 ?
N2 C2 N11 165.4(19) . . ?
N2 C2 N12 156(3) . . ?
N3 C3 N8 153(2) . . ?
N3 C3 N7 158(2) . . ?
N4 C4 N9 159(2) . 6 ?
N4 C4 N10 165(2) . 6 ?
N5 C5 N11 166(2) . 5_655 ?
N5 C5 N12 158(3) . 5_655 ?
N6 C6 N10 163(2) . . ?
N6 C6 N9 163(2) . . ?


_refine_diff_density_max         0.678
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.087

